Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T02506 | Target Info | |||
| Target Name | HUMAN estrogen receptor (ESR1) | ||||
| Synonyms | Nuclear receptor subfamily 3 group A member 1; NR3A1; Estradiol receptor; ESR; ER-alpha; ER | ||||
| Gene Name | ESR1 | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol | Ligand Info | |||
| Canonical SMILES | CC1CCCN1CCOC2=CC=C(C=C2)C3C(CCC4=C3C=CC(=C4)O)C5=CC=CC=C5 | ||||
| InChI | 1S/C29H33NO2/c1-21-6-5-17-30(21)18-19-32-26-13-9-23(10-14-26)29-27(22-7-3-2-4-8-22)15-11-24-20-25(31)12-16-28(24)29/h2-4,7-10,12-14,16,20-21,27,29,31H,5-6,11,15,17-19H2,1H3/t21-,27-,29+/m1/s1 | ||||
| InChIKey | MMWIJVMRMZLIPV-NRZUKODWSA-N | ||||
| PubChem Compound ID | 145997919 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7UJY Estrogen receptor alpha ligand binding domain Y537S mutant in complex with a methylated lasofoxifene derivative that enhances estrogen receptor alpha nuclear resonance time | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [1] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 SAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKMVEI 424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFLSS464 TLKSLEEKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKPLSDL539 LLEMLDAHRL549 H
|
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|
|
MET343
3.834
LEU346
3.632
THR347
3.862
LEU349
3.968
ALA350
3.542
ASP351
2.746
GLU353
2.446
LEU354
4.255
TRP383
3.421
LEU384
3.770
LEU387
3.820
|
|||||
| PDB ID: 7UJM Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Methylated Lasofoxifene Derivative That Increases Receptor Resonance Time in the Nucleus of Breast Cancer Cells | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 SAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKSVMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFL462 SSTLKSLEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKSKN532 VVPSYDLLLE542 MLDAHRLH
|
|||||
|
|
MET343
3.646
LEU346
3.688
THR347
3.785
LEU349
4.287
ALA350
2.971
ASP351
2.773
GLU353
2.560
LEU354
3.816
TRP383
3.960
LEU384
3.777
LEU387
3.703
MET388
3.926
LEU391
3.910
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Stereospecific lasofoxifene derivatives reveal the interplay between estrogen receptor alpha stability and antagonistic activity in ESR1 mutant breast cancer cells. Elife. 2022 May 16;11:e72512. | ||||
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